CCSD(T) calculations of vibrational frequencies and equilibrium geometriesfor the diatomics F-2, SF, and their ions

Authors
Zivny, O Czernek, J
Citation
O. Zivny et J. Czernek, CCSD(T) calculations of vibrational frequencies and equilibrium geometriesfor the diatomics F-2, SF, and their ions, CHEM P LETT, 308(1-2), 1999, pp. 165-168
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
308
Issue
1-2
Year of publication
1999
Pages
165 - 168
Database
ISI
SICI code
0009-2614(19990716)308:1-2<165:CCOVFA>2.0.ZU;2-C
Abstract
For F-2, SF, and their singly charged anions and cations, a sophisticated C CSD(T)/aug-cc-pVQZ ab initio technique was employed to calculate accurate e quilibrium geometries and harmonic vibrational frequencies. In cases when e xperimental values are unknown, the results obtained are indispensable for modeling the thermal decomposition of SF6. (C) 1999 Elsevier Science B.V. A ll rights reserved.